[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate

C47H65NO15 — CID 11600422

IUPAC[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
SMILESC=CC1O[C@H]2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C([C@H](OC(=O)CC)[C@H](O1)[C@]23C)C4(C)C
InChIInChI=1S/C47H65NO15/c1-13-32(50)59-36-34-25(5)29(57-41(53)35(51)28(20-24(3)4)48-42(54)63-43(7,8)9)22-47(55,44(34,10)11)39(61-40(52)27-18-16-15-17-19-27)37-45(12)30(58-33(14-2)60-38(36)45)21-31-46(37,23-56-31)62-26(6)49/h14-19,24,28-31,33,35-39,51,55H,2,13,20-23H2,1,3-12H3,(H,48,54)/t28-,29-,30-,31+,33?,35+,36-,37-,38-,39-,45+,46-,47+/m0/s1
InChIKeyKDKDHJNCJGVJQV-ONUIOWBZSA-N
MW884.03 g/mol
LogP5.26
Rot. Bonds12

About [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate

[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate (PubChem CID 11600422) has the molecular formula C47H65NO15 and a molecular weight of 884.03 g/mol. Its IUPAC name is [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
PubChem CID11600422
Molecular FormulaC47H65NO15
Molecular Weight884.03 g/mol
Exact Mass883.44
IUPAC Name[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
SMILESC=CC1O[C@H]2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C([C@H](OC(=O)CC)[C@H](O1)[C@]23C)C4(C)C
InChIInChI=1S/C47H65NO15/c1-13-32(50)59-36-34-25(5)29(57-41(53)35(51)28(20-24(3)4)48-42(54)63-43(7,8)9)22-47(55,44(34,10)11)39(61-40(52)27-18-16-15-17-19-27)37-45(12)30(58-33(14-2)60-38(36)45)21-31-46(37,23-56-31)62-26(6)49/h14-19,24,28-31,33,35-39,51,55H,2,13,20-23H2,1,3-12H3,(H,48,54)/t28-,29-,30-,31+,33?,35+,36-,37-,38-,39-,45+,46-,47+/m0/s1
InChIKeyKDKDHJNCJGVJQV-ONUIOWBZSA-N
XLogP5.26
TPSA211.68 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.03
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate with MolForge

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Related Compounds

[(2S,11R,12S,15S,18S)-2,12-diacetyloxy-9-ethenyl-17-hydroxy-15-[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
CID 153489248
[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-hydroxy-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
CID 159083870
[(1R,2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-hydroxy-15-[(2R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
CID 59786810
[(1R,5R,7S,11R,12S,15S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate
CID 174163705
[(2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-18-phenylmethoxy-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 168736550
[(1S,2S,5R,7S,11S,12S,15S,17R,18S,19S)-2-acetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,18,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 58291092
[(1S,2S,4S,7R,10R,11R,12S,15S)-4,12-diacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxyhexanoyl]oxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 174163708
[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 159844451
[(2S,6S,7S,8S,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-8,16-dihydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-7,19,20,20-tetramethyl-3,11-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 89234321
[(2S,5R,7S,14R,16S,17S,18S)-2-acetyloxy-16-hydroxy-14-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate
CID 10350290
[(1S,2S,3R,4S,7R,9S,10Z,15S)-4,9,11-triacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,17,17-trimethyl-12-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-10,13-dien-2-yl] benzoate
CID 10212993
[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-12-acetyloxy-9-ethenyl-2,18-dihydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 166912971

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate?
The IUPAC name of [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate (CID 11600422) is [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate.
What is the SMILES notation for [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate?
The canonical SMILES for [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate is C=CC1O[C@H]2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C([C@H](OC(=O)CC)[C@H](O1)[C@]23C)C4(C)C.
What is the InChIKey of [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate?
The InChIKey is KDKDHJNCJGVJQV-ONUIOWBZSA-N. The full InChI is InChI=1S/C47H65NO15/c1-13-32(50)59-36-34-25(5)29(57-41(53)35(51)28(20-24(3)4)48-42(54)63-43(7,8)9)22-47(55,44(34,10)11)39(61-40(52)27-18-16-15-17-19-27)37-45(12)30(58-33(14-2)60-38(36)45)21-31-46(37,23-56-31)62-26(6)49/h14-19,24,28-31,33,35-39,51,55H,2,13,20-23H2,1,3-12H3,(H,48,54)/t28-,29-,30-,31+,33?,35+,36-,37-,38-,39-,45+,46-,47+/m0/s1.
What are the key properties of [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate?
[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate has a molecular weight of 884.03 g/mol, XLogP of 5.26, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-12-propanoyloxy-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate is sourced from PubChem (CID 11600422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).